7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde

C19H19F3N4O2 — CID 170758635

IUPAC7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde
SMILESO=CN1CC2(CCN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)C2)C1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)16-3-1-14(2-4-16)8-26-9-15(7-23-26)17(28)25-6-5-18(12-25)10-24(11-18)13-27/h1-4,7,9,13H,5-6,8,10-12H2
InChIKeyVMFDNQIHQOWBJH-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.25
Rot. Bonds4

About 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde

7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde (PubChem CID 170758635) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde.

Molecular Properties

Compound Name7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde
PubChem CID170758635
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde
SMILESO=CN1CC2(CCN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)C2)C1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)16-3-1-14(2-4-16)8-26-9-15(7-23-26)17(28)25-6-5-18(12-25)10-24(11-18)13-27/h1-4,7,9,13H,5-6,8,10-12H2
InChIKeyVMFDNQIHQOWBJH-UHFFFAOYSA-N
XLogP2.25
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid
CID 170759086
1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 170757688
2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile
CID 175984116
[1-(1-benzylpyrazole-4-carbonyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45211487
2,6-difluoro-4-[1-[3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]benzoic acid;formamide;[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
CID 170758791
[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
CID 164603952
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 170758594
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
1'-(1-benzylpyrazole-4-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154823256
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56910663

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde?
The IUPAC name of 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde (CID 170758635) is 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde.
What is the SMILES notation for 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde?
The canonical SMILES for 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde is O=CN1CC2(CCN(C(=O)c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)C2)C1.
What is the InChIKey of 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde?
The InChIKey is VMFDNQIHQOWBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-19(21,22)16-3-1-14(2-4-16)8-26-9-15(7-23-26)17(28)25-6-5-18(12-25)10-24(11-18)13-27/h1-4,7,9,13H,5-6,8,10-12H2.
What are the key properties of 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde?
7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde has a molecular weight of 392.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde is sourced from PubChem (CID 170758635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).